vcs_species_thermo.h

/*
 * Copyright (2005) Sandia Corporation. Under the terms of
 * Contract DE-AC04-94AL85000 with Sandia Corporation, the
 * U.S. Government retains certain rights in this software.
 */

#ifndef VCS_SPECIES_THERMO_H
#define VCS_SPECIES_THERMO_H

//#include <vector>
#include <cstdlib>

namespace VCSnonideal
{

class vcs_VolPhase;

/*****************************************************************************/
/*****************************************************************************/
/*****************************************************************************/
/*
 *     Models for the species standard state Naught temperature
 *     dependence
 */
#define VCS_SS0_NOTHANDLED    -1
#define VCS_SS0_CONSTANT       0
//#define VCS_SS0_NASA_POLY      1
#define VCS_SS0_CONSTANT_CP    2


/*
 *     Models for the species standard state extra pressure dependence
 *
 */
#define VCS_SSSTAR_NOTHANDLED    -1
#define VCS_SSSTAR_CONSTANT       0
#define VCS_SSSTAR_IDEAL_GAS      1

/*
 *  Identifies the thermo model for the species
 *  This structure is shared by volumetric and surface species. However,
 *  each will have its own types of thermodynamic models. These
 *  quantities all have appropriate units. The units are specified by
 *  VCS_UnitsFormat.
 */
class VCS_SPECIES_THERMO
{
    /*
     * All objects are public for ease of development
     */
public:
    /**
     * Index of the phase that this species belongs to.
     */
    size_t IndexPhase;

    /**
     * Index of this species in the current phase.
     */
    size_t IndexSpeciesPhase;

    /**
     * Pointer to the owning phase object.
     */
    vcs_VolPhase* OwningPhase;

    /**
     * Integer representing the models for the species standard state
     * Naught temperature dependence. They are listed above and start
     * with VCS_SS0_...
     */
    int    SS0_Model;

    /**
     * Internal storage of the last calculation of the reference
     * naught Gibbs free energy at SS0_TSave.
     * (always in units of Kelvin)
     */
    double SS0_feSave;

    /**
     * Internal storage of the last temperature used in the
     * calculation of the reference naught Gibbs free energy.
     * units = kelvin
     */
    double SS0_TSave;

    /**
     * Base temperature used in the VCS_SS0_CONSTANT_CP
     * model
     */
    double SS0_T0;

    /**
     * Base enthalpy used in the VCS_SS0_CONSTANT_CP
     * model
     */
    double SS0_H0;

    /**
     * Base entropy used in the VCS_SS0_CONSTANT_CP
     * model
     */
    double SS0_S0;

    /**
     * Base heat capacity used in the VCS_SS0_CONSTANT_CP
     * model
     */
    double SS0_Cp0;

    /**
     * Value of the pressure for the reference state.
     *  defaults to 1.01325E5 = 1 atm
     */
    double SS0_Pref;
    /**
     * Pointer to a list of parameters that is malloced for
     * complicated reference state calculation.
     */
    void* SS0_Params;
    /**
     * Integer value representing the star state model.
     */
    int SSStar_Model;

    /**
     * Pointer to a list of parameters that is malloced for
     * complicated reference star state calculation.
     */
    void* SSStar_Params;

    /**
     * Integer value representing the activity coefficient model
     * These are defined in vcs_VolPhase.h and start with
     * VCS_AC_...
     */
    int Activity_Coeff_Model;

    /**
     * Pointer to a list of parameters that is malloced for
     * activity coefficient models.
     */
    void* Activity_Coeff_Params;

    /**
     * Models for the standard state volume of each species
     */
    int    SSStar_Vol_Model;

    /**
     * Pointer to a list of parameters that is malloced for
     * volume models
     */
    void* SSStar_Vol_Params;

    /**
     * parameter that is used int eh VCS_SSVOL_CONSTANT model.
     */
    double SSStar_Vol0;

    /**
     * If true, this object will call Cantera to do its member
     * calculations.
     */
    bool UseCanteraCalls;

    int m_VCS_UnitsFormat;
    /*
     * constructor and destructor
     */
    VCS_SPECIES_THERMO(size_t indexPhase, size_t indexSpeciesPhase);
    virtual ~VCS_SPECIES_THERMO();

    /*
     * Copy constructor and assignment operator
     */
    VCS_SPECIES_THERMO(const VCS_SPECIES_THERMO& b);
    VCS_SPECIES_THERMO& operator=(const VCS_SPECIES_THERMO& b);

    /*
     * Duplication function for inherited classes.
     */
    virtual VCS_SPECIES_THERMO* duplMyselfAsVCS_SPECIES_THERMO();

    /**
     * This function calculates the standard state Gibbs free energy
     *  for species, kspec, at the temperature TKelvin and pressure, Pres.
     *
     *
     *  Input
     *   TKelvin = Temperature in Kelvin
     *   pres = pressure is given in units specified by if__ variable.
     *
     *
     * Output
     *    return value = standard state free energy in units of Kelvin.
     */
    virtual double GStar_R_calc(size_t kspec, double TKelvin, double pres);

    /**
     *
     * G0_calc:
     *
     *  This function calculates the standard state Gibbs free energy
     *  for species, kspec, at the temperature TKelvin
     *
     *  Input
     *
     *
     * Output
     *    return value = standard state free energy in Kelvin.
     */
    virtual double G0_R_calc(size_t kspec, double TKelvin);

    /**
     * cpc_ts_VStar_calc:
     *
     *    This function calculates the standard state molar volume
     *  for species, kspec, at the temperature TKelvin and pressure, Pres,
     *
     *
     *  Input
     *
     *
     * Output
     *    return value = standard state volume in cm**3 per mol.
     *                   (if__=3)                     m**3 / kmol
     */
    virtual double VolStar_calc(size_t kglob, double TKelvin, double Pres);

    /**
     *  This function evaluates the activity coefficient
     *  for species, kspec
     *
     *  Input
     *      kspec -> integer value of the species in the global
     *            species list within VCS_SOLVE. Phase and local species id
     *             can be looked up within object.
     *
     *   Note, T, P and mole fractions are obtained from the
     *   single private instance of VCS_SOLVE
     *
     *
     *
     * Output
     *    return value = activity coefficient for species kspec
     */
    virtual double eval_ac(size_t kspec);

    /**
     *  Get the pointer to the vcs_VolPhase object for this species.
     */

};

/* Externals for vcs_species_thermo.c */

//extern double vcs_Gxs_phase_calc(vcs_VolPhase *, double *);
//extern double vcs_Gxs_calc(int iphase);

}

#endif